GENERAL INFO

Title: 000084655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 6 O 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1616.84124105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.7185 -0.0003 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4912 -196.2698 -171.8010 -0.0181 3.1140 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1616.84123233 Eh
Zero-point correction 0.234927 Eh
Thermal correction to Energy 0.260433 Eh
Thermal correction to Enthalpy 0.261377 Eh
Thermal correction to Gibbs Free Energy 0.174868 Eh
Sum of electronic and zero-point Energies -1616.606306 Eh
Sum of electronic and thermal Energies -1616.580800 Eh
Sum of electronic and thermal Enthalpies -1616.579855 Eh
Sum of electronic and thermal Free Energies -1616.666364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.7185 -0.0009 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5657 -196.0660 -171.7270 0.0064 -2.2960 -0.0018

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